methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate

C9H16O6 — CID 168793690

IUPACmethyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate
SMILESC=C(CC(O)(CC(=O)OC)C(O)O)OC
InChIInChI=1S/C9H16O6/c1-6(14-2)4-9(13,8(11)12)5-7(10)15-3/h8,11-13H,1,4-5H2,2-3H3
InChIKeyAWFIETDMVKMLSI-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.86
Rot. Bonds6

About methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate

methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate (PubChem CID 168793690) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate.

Molecular Properties

Compound Namemethyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate
PubChem CID168793690
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Namemethyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate
SMILESC=C(CC(O)(CC(=O)OC)C(O)O)OC
InChIInChI=1S/C9H16O6/c1-6(14-2)4-9(13,8(11)12)5-7(10)15-3/h8,11-13H,1,4-5H2,2-3H3
InChIKeyAWFIETDMVKMLSI-UHFFFAOYSA-N
XLogP-0.86
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate
CID 162720781
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CID 101406945
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
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methyl 3,3,4,4-tetrafluorobutanoate
CID 131228830
methyl (4E)-3,3,6-trimethylhepta-4,6-dienoate
CID 5370140
methyl 3-[4-(4-methoxy-2-methyl-4-oxobutan-2-yl)piperazin-1-yl]-3-methylbutanoate
CID 50905630
methyl 4,4-dimethyl-3-methylidenepentanoate
CID 86181617
methyl 3,3-dimethylpentanoate
CID 3757207
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
methyl 3-carbamoyl-3,6-dihydroxy-6-methylheptanoate
CID 155120798

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate?
The IUPAC name of methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate (CID 168793690) is methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate.
What is the SMILES notation for methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate?
The canonical SMILES for methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate is C=C(CC(O)(CC(=O)OC)C(O)O)OC.
What is the InChIKey of methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate?
The InChIKey is AWFIETDMVKMLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-6(14-2)4-9(13,8(11)12)5-7(10)15-3/h8,11-13H,1,4-5H2,2-3H3.
What are the key properties of methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate?
methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate has a molecular weight of 220.22 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dihydroxymethyl)-3-hydroxy-5-methoxyhex-5-enoate is sourced from PubChem (CID 168793690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).